1 GLY 1 999.9900 999.9900 999.9900 999.9900 .6890 .6890 .4089 .6189 .5139 .5722 2 HIS 2 -1.1973 -.9211 999.9900 999.9900 -1.6368 -1.2517 .3918 .4565 .4296 -.5814 3 HIS 3 -.5497 .0552 999.9900 999.9900 -1.6368 -.7104 .0025 -.1608 -.0928 -.4579 4 HIS 4 -.2167 .6586 999.9900 999.9900 -1.6368 -.3983 -.6703 -.0159 -.2886 -.3762 5 HIS 5 -1.0475 -1.0384 999.9900 999.9900 .1122 -.6579 -.0541 .6833 .3761 -.2689 6 HIS 6 -.5497 1.0771 999.9900 999.9900 .3381 .2885 -.6981 .4284 -.0410 .1192 7 HIS 7 -.0795 -.4813 999.9900 999.9900 -1.0138 -.5249 -.7871 .5823 .0117 -.3559 8 LEU 8 -1.3650 .8730 999.9900 999.9900 .1315 -.1202 -.7165 .5723 .0353 -.1009 9 GLU 9 -1.6894 1.1195 999.9900 1.7325 -.1261 .2591 -.2884 .5108 .1778 .2098 10 CYS 10 -.7506 999.9900 1.2918 999.9900 -.3261 .0717 .1803 .5608 .4023 .1913 11 SER 11 -2.3021 999.9900 -.7153 999.9900 -.9994 -1.3389 -.0921 .2407 .1020 -.7736 12 SER 12 .4533 999.9900 -.7153 999.9900 -1.3611 -.5411 .2342 .5085 .3942 -.1761 13 ASP 13 -3.3417 -2.4630 999.9900 999.9900 -2.9873 -2.9307 -.4950 -.3272 -.3971 -1.9228 14 SER 14 -.0579 999.9900 -.7153 999.9900 -1.3611 -.7115 -.3222 -.0431 -.1594 -.4999 15 LEU 15 -2.0123 -1.5832 999.9900 999.9900 -3.2047 -2.2667 -.2957 .2580 .0273 -1.3676 16 GLN 16 -3.1236 1.1250 999.9900 1.3059 -2.2865 -.7448 .4205 .0534 .2064 -.4176 17 LEU 17 -.4416 -2.1315 999.9900 999.9900 -.4635 -1.0122 -3.1355 -.0057 -1.3097 -1.2355 18 HIS 18 -.5497 .0128 999.9900 999.9900 -.3908 -.3092 -1.5233 .5373 -.3213 -.3827 19 ASN 19 -1.1452 -3.3254 999.9900 999.9900 -1.0852 -1.8519 -.3188 -.6059 -.4863 -1.2961 20 VAL 20 .4158 999.9900 .7395 999.9900 .6959 .6171 .2029 .5508 .4058 .5210 21 PHE 21 -.2560 .8308 999.9900 999.9900 -.0962 .1595 .0429 .4827 .2994 .2008 22 VAL 22 .1037 999.9900 .6672 999.9900 -.4490 .1073 .6014 .5802 .5890 .3007 23 TYR 23 -.2520 -.0292 999.9900 999.9900 .6984 .1391 .2765 .4003 .3487 .2188 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 -.3938 -1.9401 .0864 .4947 .3132 -.8248 25 SER 25 .8349 999.9900 -.7153 999.9900 .0747 .0647 .4163 .4594 .4414 .2140 26 PHE 26 -1.2843 .6915 999.9900 999.9900 .7573 .0549 .5821 .5759 .5785 .2645 27 GLN 27 -.3746 -2.6982 999.9900 1.3059 .1963 -.3927 .2556 -.0796 .0601 -.2324 28 ASP 28 -.0565 -1.3328 999.9900 999.9900 .3772 -.3374 .6124 .5201 .5585 .0241 29 PRO 29 .4698 999.9900 999.9900 999.9900 .4021 .4359 .5731 .5321 .5492 .4943 30 ASP 30 1.3227 -.5059 999.9900 999.9900 -1.0225 -.0686 .6607 .5353 .5875 .1981 31 VAL 31 .7683 999.9900 .6672 999.9900 .4989 .6448 .4464 .6462 .5630 .6054 32 ILE 32 1.0067 -.0177 999.9900 999.9900 -.7199 .0897 .4008 .2923 .3375 .1924 33 ASN 33 .7786 .3924 999.9900 999.9900 -.1777 .3311 .2661 .4368 .3657 .3393 34 VAL 34 -.2954 999.9900 .4980 999.9900 -.0367 .0553 .4916 .5501 .5257 .2415 35 MET 35 .8064 -2.0676 999.9900 .9587 .7725 .1175 .4906 .4661 .4763 .2378 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 -1.3910 -2.8457 .3840 -.4771 -.1183 -1.7260 37 ASP 37 -3.3417 -.9083 999.9900 999.9900 .0868 -1.3877 -.1647 .6887 .3331 -.7278 38 ARG 38 -1.9585 1.1781 999.9900 1.0856 .6379 .4057 .0271 .5023 .3043 .3654 39 THR 39 -.3556 999.9900 -.2947 999.9900 -1.0006 -.5503 .3391 .5611 .4686 -.1501 40 PRO 40 .5449 999.9900 999.9900 999.9900 -.1935 .1757 .5389 .5114 .5228 .3504 41 GLU 41 -1.2516 .7809 999.9900 1.1588 -.1867 .1253 -.0746 .4974 .2591 .1540 42 ILE 42 .0813 .2838 999.9900 999.9900 -.7199 -.1183 -.4277 .5358 .1343 -.0494 43 VAL 43 .0764 999.9900 -1.0788 999.9900 .2853 -.2390 -.5494 .5983 .1201 -.1336 44 SER 44 -.2806 999.9900 1.2119 999.9900 .5215 .4843 .1436 .5203 .3633 .4233 45 ALA 45 -.5509 999.9900 999.9900 999.9900 .6227 .0359 .4151 .6169 .5328 .2760 46 THR 46 .2328 999.9900 .7650 999.9900 -1.6680 -.2234 -.0068 .3461 .1990 -.0662 47 LEU 47 -1.5047 .1629 999.9900 999.9900 -.2242 -.5220 .4901 .4074 .4418 -.1337 48 PRO 48 -.2605 999.9900 999.9900 999.9900 .4021 .0708 .5341 .5955 .5699 .3178 49 GLY 49 .6263 999.9900 999.9900 999.9900 .8897 .7580 .0754 .6690 .4052 .5651 50 PHE 50 .2569 .5510 999.9900 999.9900 .5495 .4524 -1.1315 .1050 -.4102 .0662 51 GLN 51 -.3854 .2543 999.9900 1.3059 -.5521 .1557 .3687 .5974 .5021 .2648 52 ARG 52 -.4063 -.1448 999.9900 .6901 -.3418 .0974 -1.2205 .3289 -.3167 -.0578 53 PHE 53 -.5116 .5589 999.9900 999.9900 .2172 .0882 -.2766 .4386 .1406 .0853 54 ARG 54 -.4343 -2.8571 999.9900 .7862 .4407 -.2557 -1.0644 -.0478 -.4714 -.3415 55 LEU 55 -1.2346 -3.3760 999.9900 999.9900 -1.2350 -1.9485 -.7254 -.5791 -.6401 -1.4300 56 LYS 56 -1.4779 .9683 999.9900 .4411 -.2707 .0204 .4030 .3593 .3775 .1235 57 GLY 57 -1.0419 999.9900 999.9900 999.9900 -.3452 -.6935 .4761 .5410 .5121 -.0925 58 ARG 58 -2.9267 -1.8960 999.9900 .9503 -.4506 -.6745 -1.3194 -.7076 -.9625 -.7714 59 LEU 59 -.9033 -.0082 999.9900 999.9900 -3.2047 -1.3721 -.7063 -.0075 -.2987 -.9660 60 TYR 60 -.4658 -1.8096 999.9900 999.9900 -.1498 -.8084 .4148 .2728 .3319 -.3475 61 PRO 61 -2.4417 999.9900 999.9900 999.9900 -.8366 -1.6392 -.4650 .3889 .0331 -.8386 62 CYS 62 -1.4460 999.9900 .1296 999.9900 .5249 -.2638 .2332 -.1496 .0099 -.1416 63 ILE 63 -.2252 -.0177 999.9900 999.9900 -2.1444 -.7958 .0850 -.0399 .0121 -.4684 64 VAL 64 -.8680 999.9900 -.2457 999.9900 -.3121 -.4753 .4053 .0441 .1946 -.1953 65 PRO 65 -2.2783 999.9900 999.9900 999.9900 .7944 -.7420 .4073 .5537 .4927 -.1307 66 SER 66 .0374 999.9900 .3727 999.9900 .0747 .1616 .2019 .6192 .4453 .2612 67 GLU 67 .3258 -.4584 999.9900 -1.0323 -1.8950 -.7650 .4563 .5384 .5042 -.3442 68 LYS 68 -.5681 -1.9682 999.9900 .4411 -1.4057 -.6119 .2260 .4148 .3361 -.3456 69 GLY 69 -.7504 999.9900 999.9900 999.9900 .3466 -.2019 -.4669 -.0332 -.2260 -.2260 70 GLU 70 -1.2298 -.2670 999.9900 -1.0323 -.6780 -.8018 -1.2126 -.5994 -.8549 -.8365 71 VAL 71 .4077 999.9900 .8662 999.9900 -1.1891 .0282 -1.1794 .5626 -.1632 -.1064 72 HIS 72 -.7145 .2086 999.9900 999.9900 -.1902 -.2320 -1.0277 .3010 -.2526 -.2845 73 GLY 73 -1.0419 999.9900 999.9900 999.9900 .5429 -.2495 -2.6314 .6680 -.7984 -.6156 74 LYS 74 -.3038 -1.5020 999.9900 -.0397 .2547 -.3261 -1.4117 -.0287 -.6050 -.4387 75 VAL 75 .5332 999.9900 .9224 999.9900 .1768 .5441 .2172 .4528 .3547 .4605 76 LEU 76 -.7094 .5280 999.9900 999.9900 .7348 .1845 .3729 .3493 .3591 .2551 77 MET 77 -.5247 .3567 999.9900 .9587 .6113 .3505 -.1494 .4791 .2172 .2886 78 GLY 78 .7683 999.9900 999.9900 999.9900 .5069 .6376 .4421 .6289 .5459 .5865 79 VAL 79 -.7565 999.9900 1.1129 999.9900 -.3121 .0148 -.7646 .6110 .0378 -.0219 80 THR 80 -.3368 999.9900 .6346 999.9900 .5164 .2714 -.4764 .5204 .1050 .1716 81 SER 81 .9506 999.9900 -.7153 999.9900 .6705 .3019 .4908 .4837 .4866 .3760 82 ASP 82 1.0149 -1.2611 999.9900 999.9900 .5431 .0990 .5562 .5025 .5249 .2711 83 GLU 83 .6833 .5971 999.9900 -1.0323 -.3984 -.0376 .3878 .2291 .2952 .0778 84 LEU 84 .8182 -2.3037 999.9900 999.9900 .4227 -.3543 .2732 .3573 .3223 -.0864 85 GLU 85 .8733 1.1195 999.9900 .3501 .6424 .7463 .5126 .6469 .5910 .6908 86 ASN 86 1.1272 -.8859 999.9900 999.9900 .5940 .2784 .2272 .1497 .1820 .2425 87 LEU 87 1.1349 .8730 999.9900 999.9900 .7753 .9277 .5853 .6183 .6045 .7973 88 ASP 88 1.1285 -.2599 999.9900 999.9900 -.1266 .2473 .4258 .5862 .5193 .3508 89 ALA 89 .3637 999.9900 999.9900 999.9900 .6550 .5094 .6252 .5993 .6101 .5608 90 VAL 90 .3041 999.9900 .9747 999.9900 -.6089 .2233 .1842 .6512 .4566 .3011 91 GLU 91 -.1289 .4305 999.9900 -1.0323 .2101 -.1301 .5716 .5811 .5772 .1054 92 GLY 92 .0582 999.9900 999.9900 999.9900 .7039 .3810 .5441 .4821 .5097 .4471 93 ASN 93 .6639 .3924 999.9900 999.9900 .3587 .4717 .6219 .4608 .5279 .4995 94 GLU 94 -3.2255 .5502 999.9900 .3501 .2865 -.5097 -.1131 -.1589 -.1398 -.3851 95 TYR 95 -.4658 .5297 999.9900 999.9900 .6556 .2398 .5890 .5798 .5837 .3777 96 GLU 96 -.5239 .7809 999.9900 -1.0323 -1.2865 -.5155 -.1435 .4659 .2120 -.2899 97 ARG 97 -.8053 .7238 999.9900 .1593 .5640 .1602 -.9548 .6187 -.0369 .0664 98 VAL 98 -.3637 999.9900 -.2457 999.9900 .1378 -.1572 -.8505 .5595 -.0280 -.1525 99 THR 99 .2328 999.9900 -.8810 999.9900 -.2561 -.3014 -.1837 .2955 .0958 -.1585 100 VAL 100 -.3548 999.9900 -.2457 999.9900 .4426 -.0527 .1061 .6787 .4401 .1254 101 GLY 101 -1.0419 999.9900 999.9900 999.9900 .8277 -.1071 -.2156 .6520 .2664 .0555 102 ILE 102 -1.0140 -2.1272 999.9900 999.9900 .4912 -.8833 -.6335 .4522 -.0001 -.5662 103 VAL 103 .1158 999.9900 .8055 999.9900 .7810 .5674 -.2224 .5671 .2381 .4094 104 ARG 104 -.9221 .5439 999.9900 1.7915 .7064 .7822 .2902 .1546 .2111 .6223 105 GLU 105 .7157 .5701 999.9900 -1.0323 -1.5390 -.3214 .1120 -.6483 -.3315 -.3036 106 ASP 106 .3915 -.3515 999.9900 999.9900 .5431 .1944 .5703 -.4857 -.0457 .1336 107 ASN 107 -.9320 .3924 999.9900 999.9900 .4840 -.0185 .3554 .3404 .3466 .1280 108 SER 108 -2.9368 999.9900 .3727 999.9900 .1994 -.7882 .3302 .2663 .2929 -.3536 109 GLU 109 -.3633 .6687 999.9900 -1.0323 .2101 -.1292 -1.2812 .4646 -.2628 -.2222 110 LYS 110 -.3543 .9683 999.9900 -.4035 -.3378 -.1062 -1.4356 .5813 -.2591 -.1979 111 MET 111 -.6588 .9878 999.9900 2.6340 .7725 .9339 -1.1503 .6002 -.1292 .5309 112 ALA 112 -1.1448 999.9900 999.9900 999.9900 -1.1070 -1.1259 -.5020 .6263 .1562 -.5319 113 VAL 113 -1.2342 999.9900 -.0276 999.9900 -.3121 -.5246 -.4005 .6550 .2152 -.2639 114 LYS 114 -.2512 -1.9682 999.9900 .2495 .6340 -.2173 -.7319 .3857 -.0800 -.2046 115 THR 115 -1.0935 999.9900 -.8810 999.9900 -.3332 -.7692 -.3151 .5363 .1815 -.4173 116 TYR 116 -.2794 -.3674 999.9900 999.9900 .7784 .0439 -.0770 .5602 .2947 .1230 117 MET 117 -.9371 -.2135 999.9900 .9587 .4206 .0572 -.3087 .3729 .0889 .0488 118 TRP 118 -.1712 -.0403 999.9900 999.9900 -1.6678 -.6264 .3135 .2756 .2914 -.2580 119 ILE 119 1.0115 -3.0500 999.9900 999.9900 .3195 -.5730 .1471 .4819 .3424 -.2180 120 ASN 120 .7786 .2165 999.9900 999.9900 .4024 .4658 .2518 .5939 .4514 .4486 121 LYS 121 -3.5196 -.0529 999.9900 -.4035 -.8987 -1.0557 -1.0288 -1.0871 -1.0628 -1.0563 122 ALA 122 -1.8459 999.9900 999.9900 999.9900 -1.3426 -1.5942 -.1417 .3380 .1381 -.7481 123 ASP 123 -.4836 -1.1646 999.9900 999.9900 -.2530 -.6337 .4651 .5725 .5277 -.1727 124 PRO 124 -.1497 999.9900 999.9900 999.9900 -.6674 -.4086 .5842 .5875 .5861 .0886 125 ASP 125 .3915 -1.3712 999.9900 999.9900 .5121 -.1559 -.1199 .3761 .1694 -.0423 126 MET 126 -.3063 -2.5481 999.9900 .9587 .0476 -.4620 -.7057 -.2739 -.4539 -.4713 127 PHE 127 -1.4579 -.4187 999.9900 999.9900 .6382 -.4128 -1.3071 -.2370 -.6828 -.5565 128 GLY 128 -.9159 999.9900 999.9900 999.9900 .9364 .0103 -1.5998 .4527 -.4595 -.2817 129 GLU 129 -.3533 1.1195 999.9900 -1.0323 -1.0906 -.3392 -1.1863 -.3450 -.6956 -.4813 130 TRP 130 -.5246 -3.3859 999.9900 999.9900 -1.6678 -1.8594 .1492 -.6394 -.3108 -1.2137 131 ASN 131 -1.8173 -.0024 999.9900 999.9900 .7518 -.3559 .3327 .5651 .4683 -.0340 132 PHE 132 1.1962 .1033 999.9900 999.9900 -.1944 .3684 .5134 .6215 .5764 .4480 133 GLU 133 .6833 -.6497 999.9900 -1.0323 .3899 -.1522 .1746 .6597 .4576 .0376 134 GLU 134 -.2011 .8332 999.9900 -1.0323 .3899 -.0026 .4722 .5588 .5227 .1701 135 TRP 135 .9492 -.3628 999.9900 999.9900 .7198 .4354 .3730 .4920 .4424 .4342 136 LYS 136 .9451 -1.8181 999.9900 .3240 .6340 .0818 .5218 -.2855 .0509 .0922 137 ARG 137 .6655 -.1448 999.9900 .7862 .1299 .4446 .6339 -.3834 .0405 .3534 138 LEU 138 .8475 -1.0469 999.9900 999.9900 -1.0998 -.4331 .4784 .6103 .5554 -.0421 139 HIS 139 .1567 -1.1713 999.9900 999.9900 .5185 -.1654 .5100 .6126 .5698 .1253 140 LYS 140 .9480 .2847 999.9900 .1731 .8457 .4849 .4557 .4151 .4320 .4708 141 LYS 141 -.1232 1.1488 999.9900 .5368 -.3378 .3523 .2455 .6439 .4779 .3787 142 LYS 142 .9451 -.0150 999.9900 -.0770 -1.4057 -.1259 -.2273 -.0098 -.1004 -.1238 143 PHE 143 .0766 .0348 999.9900 999.9900 .7573 .2896 .4572 -.7412 -.2419 .1169 144 ILE 144 .4667 -.0177 999.9900 999.9900 .4089 .2860 .2629 .2194 .2375 .2680 145 GLU 145 .1702 .8793 999.9900 1.1588 .6424 .7127 .4066 .5495 .4899 .6345 146 THR 146 .7219 999.9900 -.8810 999.9900 .2056 .0155 .3809 .4430 .4171 .1741 147 PHE 147 .6090 .3498 999.9900 999.9900 .2172 .3920 .0451 -.1172 -.0496 .2208 148 LYS 148 1.0429 -.2695 999.9900 .8261 .7872 .6426 .6375 .5740 .6005 .6320 149 LYS 149 1.2214 .8340 999.9900 .6315 .7872 .8212 .5891 .5382 .5594 .7476 150 ILE 150 .6852 .8778 999.9900 999.9900 .3195 .6275 .4664 .5343 .5060 .5766 151 MET 151 1.1168 .8105 999.9900 .9587 -.3043 .6454 .6355 .5981 .6137 .6359 152 GLU 152 .8733 1.1195 999.9900 -1.0323 .2865 .3117 .6860 .6787 .6817 .4353 153 CYS 153 1.4696 999.9900 .1296 999.9900 .0994 .5662 .5868 .6168 .6043 .5804 154 LYS 154 .0419 1.1488 999.9900 .6133 .2547 .5344 .5192 .5633 .5449 .5363 155 LYS 155 -3.5196 .8340 999.9900 .6906 .2547 -.2099 .0802 .0753 .0774 -.1277 156 LYS 156 -.3811 .1550 999.9900 .4996 .7460 .3038 .2914 .3801 .3431 .3129 157 PRO 157 .3725 999.9900 999.9900 999.9900 .7281 .5503 .4292 .4858 .4622 .5039 158 GLN 158 -.3034 -.4838 999.9900 1.3059 .3348 .2134 .4534 .5754 .5246 .3137 159 GLY 159 -3.4864 999.9900 999.9900 999.9900 .3466 -1.5699 .2040 .6875 .4726 -.5621 160 GLN 160 -.5313 .6267 999.9900 1.3059 .0346 .3590 .1142 .5675 .3786 .3529 161 GLY 161 -.7142 999.9900 999.9900 999.9900 -.0631 -.3886 -.1410 .6299 .2873 -.0721 162 ASN 162 -.7163 -.4258 999.9900 999.9900 .5940 -.1827 .3074 .6776 .5233 .0874 163 ASP 163 -.1512 -.8657 999.9900 999.9900 .2628 -.2513 .2289 .5680 .4267 .0086 164 ASP 164 -.0565 -.2599 999.9900 999.9900 .2628 -.0179 .1790 .6270 .4403 .1505 165 ILE 165 -.0022 -1.0451 999.9900 999.9900 .7362 -.1037 -.0647 .4673 .2457 .0183 166 SER 166 .1304 999.9900 .6576 999.9900 .5991 .4624 .3775 .3058 .3357 .4141 167 HIS 167 .1079 -.2881 999.9900 999.9900 -.6493 -.2765 -.5807 .4333 .0108 -.1954 168 VAL 168 -2.2509 999.9900 -.5532 999.9900 .7394 -.6882 -.5142 .5432 .1026 -.4071 169 LEU 169 -1.6000 -2.9612 999.9900 999.9900 .0933 -1.4893 -.0762 .3399 .1665 -.8408 170 ARG 170 -1.1879 .7238 999.9900 .1593 -.0022 -.0295 -.5259 .4566 .0472 -.0310 171 GLU 171 -.9070 .8332 999.9900 -1.0323 .1264 -.2449 -.3593 .5919 .1956 -.1245 172 ASP 172 -1.3872 -1.0518 999.9900 999.9900 .6310 -.6027 -.4484 .3667 .0270 -.3780 173 GLN 173 999.9900 -.4838 999.9900 1.3059 999.9900 .4110 -.0343 -.2833 -.1766 .1261 Means: -.4194 -.3127 .1184 .3926 -.0801 -.1562 -.0343 .3470 .1875 -.0379 2.00 refined_15